(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide

C16H20N2O4S3 — CID 9142044

IUPAC(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C16H20N2O4S3/c19-14(17-18-15(20)13-6-9-25(21,22)10-13)11-2-4-12(5-3-11)16-23-7-1-8-24-16/h2-5,13,16H,1,6-10H2,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyIXPIDVMNVPKRRH-ZDUSSCGKSA-N
MW400.55 g/mol
LogP1.75
Rot. Bonds3

About (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide

(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide (PubChem CID 9142044) has the molecular formula C16H20N2O4S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
PubChem CID9142044
Molecular FormulaC16H20N2O4S3
Molecular Weight400.55 g/mol
Exact Mass400.06
IUPAC Name(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C16H20N2O4S3/c19-14(17-18-15(20)13-6-9-25(21,22)10-13)11-2-4-12(5-3-11)16-23-7-1-8-24-16/h2-5,13,16H,1,6-10H2,(H,17,19)(H,18,20)/t13-/m0/s1
InChIKeyIXPIDVMNVPKRRH-ZDUSSCGKSA-N
XLogP1.75
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9142029
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide
CID 24680771
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
(3S)-N'-(2-benzylbenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 41282814
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
4-(1,3-dithian-2-yl)-N'-[2-(2-oxo-1-pyridinyl)acetyl]benzohydrazide
CID 9078340
4-(1,3-dithian-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999696
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
CID 56809273
(3R)-N'-(adamantane-2-carbonyl)-1,1-dioxothiolane-3-carbohydrazide
CID 94434539

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide?
The IUPAC name of (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide (CID 9142044) is (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide is O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide?
The InChIKey is IXPIDVMNVPKRRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4S3/c19-14(17-18-15(20)13-6-9-25(21,22)10-13)11-2-4-12(5-3-11)16-23-7-1-8-24-16/h2-5,13,16H,1,6-10H2,(H,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide?
(3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide has a molecular weight of 400.55 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[4-(1,3-dithian-2-yl)benzoyl]-1,1-dioxothiolane-3-carbohydrazide is sourced from PubChem (CID 9142044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).